PubChemLite - Penethamate (C22H31N3O4S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)(C)C

InChI

InChI=1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)/t17-,18+,20-/m1/s1

InChIKey

AFKRZUUZFWTBCC-WSTZPKSXSA-N

Compound name

2-(diethylamino)ethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	434.21080	206.6
[M+Na]+	456.19274	207.3
[M-H]-	432.19624	212.1
[M+NH4]+	451.23734	213.0
[M+K]+	472.16668	208.3
[M+H-H2O]+	416.20078	192.8
[M+HCOO]-	478.20172	218.5
[M+CH3COO]-	492.21737	237.7
[M+Na-2H]-	454.17819	202.0
[M]+	433.20297	220.8
[M]-	433.20407	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.21080

206.6

[M+Na]+

456.19274

207.3

[M-H]-

432.19624

212.1

[M+NH4]+

451.23734

213.0

[M+K]+

472.16668

208.3

[M+H-H2O]+

416.20078

192.8

[M+HCOO]-

478.20172

218.5

[M+CH3COO]-

492.21737

237.7

[M+Na-2H]-

454.17819

202.0

[M]+

433.20297

220.8

[M]-

433.20407

220.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Penethamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe